N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine

C58H39N3S — CID 129123874

About N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine

N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine (PubChem CID 129123874) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine
• PubChem CID: 129123874
• Molecular Formula: C58H39N3S
• Molecular Weight: 810.04 g/mol
• Exact Mass: 809.29
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
• InChI: InChI=1S/C58H39N3S/c1-58(2)49-20-10-6-16-41(49)42-30-28-39(34-50(42)58)60(40-29-31-44-43-17-8-12-22-52(43)61(53(44)35-40)37-14-4-3-5-15-37)38-26-24-36(25-27-38)56-48-33-32-46-45-18-9-13-23-54(45)62-57(46)55(48)47-19-7-11-21-51(47)59-56/h3-35H,1-2H3
• InChIKey: LXVLVYIRUKDNSV-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.04
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine (CID 129123874) is N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine?

The InChIKey is LXVLVYIRUKDNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3S/c1-58(2)49-20-10-6-16-41(49)42-30-28-39(34-50(42)58)60(40-29-31-44-43-17-8-12-22-52(43)61(53(44)35-40)37-14-4-3-5-15-37)38-26-24-36(25-27-38)56-48-33-32-46-45-18-9-13-23-54(45)62-57(46)55(48)47-19-7-11-21-51(47)59-56/h3-35H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine?

N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine has a molecular weight of 810.04 g/mol, XLogP of 16.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine is sourced from PubChem (CID 129123874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).